3KMZ

crystal structure of raralpha ligand binding domain in complex with the inverse agonist bms493 and a corepressor fragment

• Total interactions analyzed: 6
• Total true interactions: 5
• Strongest Interaction:
  • Chains: B-C
  • Int. Res.: 70
  • Norm. En. per Res.: -3.901
• Hub Node: B(3)

All Interactions

Chains	Hydro. Bond Ener. (kJ/mol)	Elec. Ener. (kJ/mol)	VDW. Ener. (kJ/mol)	Tot. Stab. Ener. (kJ/mol)	#int. res.	# Short cont.	#Hydr. int.	#VDW pairs	#salt bridges	#Pot. fav. elec. int	#Pot. unfav. elec. int
B-C	-54.4386	6.4706	-225.1	-273.0679	70	9	15	10360	1	10	9
B-A	-32.7738	-13.8697	-126.969	-173.6124	56	10	4	5455	0	12	13
B-D	0.0	0.0	-37.695	-37.695	21	0	1	1756	0	7	3
C-A	0.0	0.0	-39.559	-39.559	21	2	1	1775	0	7	3
A-D	-54.5764	6.4143	-221.364	-269.526	71	8	15	10407	1	10	9

Interface residues

• B-C: ALA2052C, ALA2064C, ALA243B, ALA263B, ALA264B, ALA389B, ALA392B, ARG2047C, ARG2065C, ARG394B, ASP2053C, ASP2062C, ASP267B, CYS235B, CYS265B, GLN2057C, GLN2061C, GLN257B, GLU230B, GLU241B, GLU393B, GLU401B, GLY301B, GLY391B, HIS2054C, ILE2049C, ILE2055C, ILE2058C, ILE2059C, ILE236B, ILE237B, ILE254B, ILE258B, ILE270B, ILE387B, ILE396B, LEU2048C, LEU2051C, LEU252B, LEU260B, LEU261B, LEU266B, LEU269B, LEU305B, LEU334B, LEU398B, LYS234B, LYS238B, LYS244B, LYS262B, LYS390B, LYS399B, MET400B, PHE2063C, PHE228B, PHE249B, SER229B, SER232B, SER388B, THR2050C, THR2060C, THR233B, THR239B, THR250B, THR253B, THR259B, THR397B, TRP225B, VAL240B, VAL395B
• B-A: ARG217A, ARG217B, ARG394A, ARG394B, ASN211A, ASN211B, ASN212A, ASN212B, ASN299A, ASN299B, ASP221A, ASP221B, ASP223A, ASP223B, ASP226A, ASP226B, GLN216A, GLN216B, GLU215A, GLU215B, GLU393A, GLU393B, GLU401A, GLU401B, ILE222A, ILE222B, ILE396A, ILE396B, LEU220A, LEU220B, LEU224A, LEU224B, LEU398A, LEU398B, LYS227A, LYS227B, LYS399A, LYS399B, MET400A, MET400B, SER213A, SER213B, SER219A, SER219B, SER229A, SER229B, THR210A, THR210B, THR397A, THR397B, TRP225A, TRP225B, VAL218A, VAL218B, VAL395A, VAL395B
• B-D: ARG2047D, ARG217B, ASN211B, ASN212B, ASN299B, ASP221B, ASP223B, GLN216B, GLN296B, GLU215B, ILE2049D, ILE222B, LEU2048D, LEU220B, LEU224B, SER213B, SER214B, SER219B, THR2050D, THR295B, VAL218B
• C-A: ARG2047C, ARG217A, ASN211A, ASN212A, ASN299A, ASP221A, ASP223A, GLN216A, GLN296A, GLU215A, ILE2049C, ILE222A, LEU2048C, LEU220A, LEU224A, SER213A, SER214A, SER219A, THR2050C, THR295A, VAL218A
• A-D: ALA2052D, ALA2064D, ALA243A, ALA255A, ALA263A, ALA264A, ALA389A, ALA392A, ARG2047D, ARG2065D, ARG394A, ASP2053D, ASP2062D, ASP267A, CYS235A, CYS265A, GLN2057D, GLN2061D, GLN257A, GLU230A, GLU241A, GLU393A, GLU401A, GLY301A, GLY391A, HIS2054D, ILE2049D, ILE2055D, ILE2058D, ILE2059D, ILE236A, ILE237A, ILE254A, ILE258A, ILE270A, ILE387A, ILE396A, LEU2048D, LEU2051D, LEU252A, LEU260A, LEU261A, LEU266A, LEU269A, LEU305A, LEU334A, LEU398A, LYS234A, LYS238A, LYS244A, LYS262A, LYS390A, LYS399A, MET400A, PHE2063D, PHE228A, PHE249A, SER229A, SER232A, SER388A, THR2050D, THR2060D, THR233A, THR239A, THR250A, THR253A, THR259A, THR397A, TRP225A, VAL240A, VAL395A